Book Recommendation #2

The book ” Molecular Excitation Dynamics and Relaxation” by Valkunas, Abramavicius and Mancal gives an excellent introduction to electronic excitations in molecular systems and associated optical phenomena.

Exact numerical study of electronic decoherence

We (W. Hu, B. Gu, I. Franco) published a paper in J Chem Phys titled

“Lessons on electronic decoherence in molecules from exact modeling”.

In this paper, we use exact numerical methods to investigate the electronic decoherence in molecules and provides answers to several fundamental questions in decoherence study.

APS meeting in LA

I presented our group’s recent work on the APS March meeting in Los Angeles including

B. Gu, W. Hu, and I. Franco, “Quantifying early-time decoherence dynamics through fluctuations”;

B. Gu and I. Franco, “Partial hydrodynamic representation of quantum molecular dynamics” ;

B. Gu, A. Garzon, I. Franco, “Optical absorption properties of laser-dressed matter”;

R. Carey, L. Chen, B. Gu and I. Franco, “When can time-dependent currents be reproduced by the Landauer steady-state approximation?”. 

Generalized electronic decoherence

We publish a paper to J. Phys. Chem. Lett. that generalizes the theory for the electronic decoherence timescale.  The theory offers a rigorous understanding of early time electronic decoherence and revealed that electronic transitions among diabatic states can play an important role in the decoherence dynamics.

 

A schematic diagram for contributions to electronic decoherence.

 

Upcoming APS in LA

I am going to present our work on electronic decoherence, the optical absorption of non-equilibrium material and excited state dynamics at the upcoming APS conference in Los Angeles.

Quantum decoherence and fluctuations

Ignacio Franco and I derive a general but simple formula for decoherence times.  As it demonstrates, the initial purity decay is Gaussian and the associated timescale is determined only by the fluctuations of system and bath operators that enter into the interaction Hamiltonian.  Using this formula, we also showed that mixed quantum-classical methods like Ehrenfest dynamics can capture decoherence correctly provided the initial conditions are sampled from a Wigner distribution.

This paper is published in J. Phys. Chem. Lett., check it out!